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|
$Basis = pV6Z
$
$Elements supported
$H C N O
$
$Note: an error was discovered in the carbon basis set published in J. Chem.
$Phys. 101, (1994). That error has been corrected in this version of the basis.
$
$This collection of basis sets was designed to mimic and extend the correlation
$consistent sets. These sets were created before the official cc-pV6Z sets were
$developed.
$
$ REFERENCE
$Elements References
$-------- ----------
$H: T. H. Dunning, Jr., (to be published).
$C: A.D. Pradhan, H. Partridge and C.W. Bauschlicher, Jr., J. Chem.
$ Phys. 101, 3857 (1994) with correction to the p set.
$O: (s,p) set from H. Partridge, (d,f,g) from T.H. Dunning, Jr.,
$ (h,i) from D. Feller.
$N: C.W. Bauschlicher, Jr. and H. Partridge, J. Chem. Phys. 100,
$ 4329 (1994).
************************************************************************
a 1
$ HYDROGEN (10s,5p,4d,3f,2g,1h) -> [6s,5p,4d,3f,2g,1h]
$ S-TYPE FUNCTIONS
10 6 0
1776.775560 0.00004400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
254.017712 0.00037200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
54.698039 0.00209400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
15.018344 0.00886300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
4.915078 0.03054000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.794924 0.09034200 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.710716 0.21323900 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.304802 0.35235000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.138046 0.33965700 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.062157 0.10733000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ P-TYPE FUNCTIONS
5 5 0
4.395000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.995000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.906000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.411000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.186600 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
4 4 0
4.974000 1.00000000 0.00000000 0.00000000 0.00000000
2.215000 0.00000000 1.00000000 0.00000000 0.00000000
0.986000 0.00000000 0.00000000 1.00000000 0.00000000
0.439000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
3 3 0
3.665000 1.00000000 0.00000000 0.00000000
1.619000 0.00000000 1.00000000 0.00000000
0.715000 0.00000000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
2 2 0
3.448000 1.00000000 0.00000000
1.312000 0.00000000 1.00000000
$ H-TYPE FUNCTIONS
1 1 0
2.758000 1.00000000
a 6
$ CARBON (16s,11p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i]
$ S-TYPE FUNCTIONS
16 7 0
312229.000000 0.00000600 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
46749.690000 0.00004400 0.00000900 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
10638.550000 0.00023200 0.00004900 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
3013.287000 0.00097900 0.00020900 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
983.046400 0.00355000 0.00076000 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
354.887700 0.01143900 0.00245400 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
138.403400 0.03300200 0.00720200 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
57.361840 0.08399600 0.01879500 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
24.928380 0.18068400 0.04324900 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
11.229640 0.30498900 0.08262100 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
5.201549 0.34128800 0.12851800 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
2.426564 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.000000
0.967344 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.000000
0.445599 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.000000
0.197122 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
0.000000
0.086347 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.000000
$ P-TYPE FUNCTIONS
11 6 0
478.641500 0.00006200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
113.418400 0.00053700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
36.816230 0.00292600 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
13.964920 0.01150300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
5.780787 0.03572100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2.543594 0.09312000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.173779 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.553675 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.262173 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.123617 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.056671 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
5 5 0
5.558400 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2.316000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.965000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.402083 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.167535 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
4 4 0
2.862909 1.00000000 0.00000000 0.00000000 0.00000000
1.192879 0.00000000 1.00000000 0.00000000 0.00000000
0.497033 0.00000000 0.00000000 1.00000000 0.00000000
0.207097 0.00000000 0.00000000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
3 3 0
3.126000 1.00000000 0.00000000 0.00000000
1.340000 0.00000000 1.00000000 0.00000000
0.558333 0.00000000 0.00000000 1.00000000
$ H-TYPE FUNCTIONS
2 2 0
1.905510 1.00000000 0.00000000
0.793962 0.00000000 1.00000000
$ I-TYPE FUNCTIONS
1 1 0
1.509000 1.00000000
a7
$ NITROGEN (16s,11p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i]
$ S-TYPE FUNCTIONS
16 7 0
432381.100000 0.00000600 0.00000100 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
64743.420000 0.00004300 0.00001000 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
14733.700000 0.00022900 0.00005000 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
4173.254000 0.00096500 0.00021300 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
1361.477000 0.00350000 0.00077500 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
491.504900 0.01128400 0.00250400 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
191.685700 0.03259900 0.00736200 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
79.454990 0.08323000 0.01928600 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
34.549680 0.17993000 0.04469900 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
15.586730 0.30495500 0.08604800 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
7.235444 0.34115900 0.13324900 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
3.383739 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.000000
1.369728 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.000000
0.625089 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.000000
0.274819 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
0.000000
0.119209 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.000000
$ P-TYPE FUNCTIONS
11 6 0
673.555600 0.00006400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
159.584500 0.00056200 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
51.801700 0.00308500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
19.673430 0.01229800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
8.175345 0.03862500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3.616131 0.09981500 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.673414 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
0.789246 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.372339 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.174038 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.078681 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
5 5 0
7.678080 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3.199200 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
1.333000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.555417 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.231424 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
4 4 0
4.008073 1.00000000 0.00000000 0.00000000 0.00000000
1.670030 0.00000000 1.00000000 0.00000000 0.00000000
0.695846 0.00000000 0.00000000 1.00000000 0.00000000
0.289936 0.00000000 0.00000000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
3 3 0
4.063200 1.00000000 0.00000000 0.00000000
1.693000 0.00000000 1.00000000 0.00000000
0.705417 0.00000000 0.00000000 1.00000000
$ H-TYPE FUNCTIONS
2 2 0
2.779253 1.00000000 0.00000000
1.158022 0.00000000 1.00000000
$ I-TYPE FUNCTIONS
1 1 0
2.222000 1.00000000
a 8
$ OXYGEN (16s,10p,5d,4f,3g,2h,1i) -> [7s,6p,5d,4f,3g,2h,1i]
$ S-TYPE FUNCTIONS
16 7 0
570979.800000 0.00000600 -0.00000100 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
85496.900000 0.00004300 -0.00001000 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
19456.650000 0.00022700 -0.00005100 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
5511.030000 0.00095700 -0.00021700 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
1797.919000 0.00347200 -0.00079100 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
649.067700 0.01119600 -0.00255900 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
253.138600 0.03237500 -0.00753000 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
104.937900 0.08283500 -0.01978200 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
45.650360 0.17966800 -0.04608600 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
20.617620 0.30520100 -0.08918900 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
9.586759 0.34088900 -0.13755000 0.00000000 0.00000000 0.00000000 0.00000000
0.000000
4.492510 0.17742200 -0.10510800 1.00000000 0.00000000 0.00000000 0.00000000
0.000000
1.836943 0.02047000 0.14478400 0.00000000 1.00000000 0.00000000 0.00000000
0.000000
0.834803 -0.00095900 0.44160000 0.00000000 0.00000000 1.00000000 0.00000000
0.000000
0.365722 0.00105300 0.44454500 0.00000000 0.00000000 0.00000000 1.00000000
0.000000
0.157034 -0.00009600 0.12823200 0.00000000 0.00000000 0.00000000 0.00000000
1.000000
$ P-TYPE FUNCTIONS
10 6 0
525.763800 0.00016700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
124.630600 0.00143300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
40.343000 0.00754800 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
15.178310 0.02860100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
6.245039 0.08436100 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000
2.732624 0.18742700 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
1.227200 0.29795300 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
0.549190 0.33862300 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.241776 0.24723300 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.102505 0.07002400 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ D-TYPE FUNCTIONS
5 5 0
7.700200 1.00000000 0.00000000 0.00000000 0.00000000 0.00000000
3.362500 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000
1.468400 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000
0.641200 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000
0.280000 0.00000000 0.00000000 0.00000000 0.00000000 1.00000000
$ F-TYPE FUNCTIONS
4 4 0
6.253700 1.00000000 0.00000000 0.00000000 0.00000000
2.708400 0.00000000 1.00000000 0.00000000 0.00000000
1.172900 0.00000000 0.00000000 1.00000000 0.00000000
0.508000 0.00000000 0.00000000 0.00000000 1.00000000
$ G-TYPE FUNCTIONS
3 3 0
5.001700 1.00000000 0.00000000 0.00000000
2.115800 0.00000000 1.00000000 0.00000000
0.895000 0.00000000 0.00000000 1.00000000
$ H-TYPE FUNCTIONS
2 2 0
4.020700 1.00000000 0.00000000
1.553000 0.00000000 1.00000000
$ I-TYPE FUNCTIONS
1 1 0
2.600000 1.00000000
|
